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	hartrees
Energy at 0K	-271.751571
Energy at 298.15K	-271.762677
Nuclear repulsion energy	242.350432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3043	24.89
2	A	3025	3016	6.68
3	A	3021	3012	46.12
4	A	3018	3009	24.43
5	A	3016	3007	40.14
6	A	3012	3002	0.15
7	A	2974	2965	3.03
8	A	2971	2963	4.01
9	A	2959	2950	16.08
10	A	2957	2948	27.62
11	A	1691	1686	160.93
12	A	1479	1474	15.26
13	A	1471	1467	7.76
14	A	1462	1457	4.11
15	A	1457	1453	0.71
16	A	1442	1437	3.84
17	A	1441	1436	4.30
18	A	1386	1382	1.21
19	A	1364	1360	2.40
20	A	1343	1339	26.59
21	A	1316	1312	1.73
22	A	1295	1291	2.80
23	A	1198	1194	55.47
24	A	1152	1148	0.96
25	A	1079	1075	0.11
26	A	1051	1048	28.61
27	A	970	967	2.26
28	A	941	938	0.17
29	A	915	912	20.25
30	A	914	912	17.34
31	A	859	856	3.60
32	A	676	674	3.92
33	A	605	603	0.02
34	A	512	510	2.21
35	A	484	482	7.56
36	A	324	323	1.48
37	A	261	261	1.44
38	A	235	235	0.25
39	A	225	225	0.31
40	A	199	198	0.20
41	A	78	78	1.32

Atom	x (Å)	y (Å)	z (Å)
O1	1.606	-0.343	-1.107
C2	0.824	-0.056	-0.212
H3	1.990	1.253	1.036
H4	1.997	-0.433	1.553
H5	0.574	0.589	1.895
C6	1.355	0.367	1.163
H7	-0.809	-0.407	-1.490
C8	-0.697	-0.119	-0.438
H9	-0.922	2.026	-0.866
H10	-0.862	-2.188	0.292
H11	-1.299	1.594	0.815
H12	-1.281	-0.967	1.513
H13	-2.406	-1.321	0.192
H14	-2.437	1.192	-0.478
C15	-1.343	-1.215	0.445
C16	-1.371	1.257	-0.226

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2227	2.6999	2.6897	3.3086	2.3915	2.4461	2.4080	3.4726	3.3836	3.9854	3.9478	4.3280	4.3699	3.4446	3.4926
C2	1.2227		2.1515	2.1516	2.2174	1.5330	2.1041	1.5387	2.7947	2.7648	2.8779	2.8699	3.4920	3.5020	2.5441	2.5580
H3	2.6999	2.1515		1.7634	1.7844	1.0973	4.1203	3.3574	3.5629	4.5311	3.3136	3.9820	5.1632	4.6795	4.1891	3.5905
H4	2.6897	2.1516	1.7634		1.7853	1.0966	4.1392	3.3633	4.5181	3.5836	3.9383	3.3210	4.6923	5.1404	3.6043	4.1668
H5	3.3086	2.2174	1.7844	1.7853		1.0940	3.7902	2.7487	3.4531	3.5137	2.3833	2.4512	3.9274	3.8808	3.0049	2.9542
C6	2.3915	1.5330	1.0973	1.0966	1.0940		3.5107	2.6472	3.4721	3.4934	2.9446	2.9753	4.2351	4.2141	3.2091	3.1870
H7	2.4461	2.1041	4.1203	4.1392	3.7902	3.5107		1.0974	2.5148	2.5197	3.0921	3.0910	2.4922	2.4963	2.1641	2.1642
C8	2.4080	1.5387	3.3574	3.3633	2.7487	2.6472	1.0974		2.1992	2.2000	2.2061	2.2056	2.1820	2.1795	1.5486	1.5471
H9	3.4726	2.7947	3.5629	4.5181	3.4531	3.4721	2.5148	2.1992		4.3709	1.7767	3.8406	3.8111	1.7729	3.5215	1.0970
H10	3.3836	2.7648	4.5311	3.5836	3.5137	3.4934	2.5197	2.2000	4.3709		3.8431	1.7769	1.7731	3.8078	1.0967	3.5208
H11	3.9854	2.8779	3.3136	3.9383	2.3833	2.9446	3.0921	2.2061	1.7767	3.8431		2.6547	3.1798	1.7697	2.8333	1.0972
H12	3.9478	2.8699	3.9820	3.3210	2.4512	2.9753	3.0910	2.2056	3.8406	1.7769	2.6547		1.7705	3.1567	1.0974	2.8249
H13	4.3280	3.4920	5.1632	4.6923	3.9274	4.2351	2.4922	2.1820	3.8111	1.7731	3.1798	1.7705		2.6011	1.0973	2.8090
H14	4.3699	3.5020	4.6795	5.1404	3.8808	4.2141	2.4963	2.1795	1.7729	3.8078	1.7697	3.1567	2.6011		2.8004	1.0973
C15	3.4446	2.5441	4.1891	3.6043	3.0049	3.2091	2.1641	1.5486	3.5215	1.0967	2.8333	1.0974	1.0973	2.8004		2.5614
C16	3.4926	2.5580	3.5905	4.1668	2.9542	3.1870	2.1642	1.5471	1.0970	3.5208	1.0972	2.8249	2.8090	1.0973	2.5614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	119.996	O1	C2	C8	120.962
C2	C6	H3	108.633	C2	C6	H4	108.677
C2	C6	H5	114.108	C2	C8	H7	104.672
C2	C8	C15	110.988	C2	C8	C16	111.984
H3	C6	H4	106.974	H3	C6	H5	109.041
H4	C6	H5	109.169	C6	C2	C8	119.041
H7	C8	C15	108.550	H7	C8	C16	108.654
C8	C15	H10	111.395	C8	C15	H12	111.802
C8	C15	H13	109.939	C8	C16	H9	111.422
C8	C16	H11	111.961	C8	C16	H14	109.853
H9	C16	H11	108.139	H9	C16	H14	107.795
H10	C15	H12	108.154	H10	C15	H13	107.834
H11	C16	H14	107.501	H12	C15	H13	107.555
C15	C8	C16	111.674

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)

using model chemistry: BLYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.257
2	C	0.193
3	H	0.110
4	H	0.111
5	H	0.083
6	C	-0.285
7	H	0.076
8	C	-0.008
9	H	0.096
10	H	0.097
11	H	0.082
12	H	0.082
13	H	0.090
14	H	0.090
15	C	-0.280
16	C	-0.281

	x	y	z	Total
	-1.863	0.603	1.917	2.740
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	183.591
(<r²>)^1/2	13.550

All results from a given calculation for C5H10O (2-Butanone, 3-methyl-)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)